4-[(4-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 552077
• 分子式: C24H24FNO3
• 平均质量: 393.4506632
• 单一同位素质量: 393.17402185
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FNO3/c1-27-22-5-3-4-18(13-22)19-12-20-16-26(15-17-6-8-21(25)9-7-17)10-11-29-24(20)23(14-19)28-2/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: PDGITADFVWBSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluorobenzyl)-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3154745
• LogD (pH = 7.4): 4.650545
• Log P: 4.7845044
• 摩尔折射率: 111.9865 cm^3
• 极化性: 44.39243 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -4.39
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3